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- W2777861689 abstract "First-principles calculations are performed on the influence of transition metal (TM=Cr, Mn, Fe, Co) as codopants on the electronic structure and visible-light absorption of Zn-doped SrTiO 3. The calculated results show that (Zn,Mn)-codoped SrTiO 3 requires the smallest formation energy in four codoping systems. The structures of the codoped systems display obvious lattice distortion, inducing a phase transition from cubic to rhombohedral after codoping. Some impurity Cr, Mn and Co 3d states appear below the bottom of conduction band and some Fe 3d states are located above the top of valence band, which leads to a significant narrowing of band gap after transition metal codoping. The enhancement of visible-light absorption are observed in transition metals (TM=Cr, Mn, Fe, Co) and Zn codoped SrTiO 3 systems. The prediction calculations suggested that the (Zn,Mn)- and (Zn,Co)-codoped SrTiO 3 could be the desirable visible-light photocatalysts." @default.
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- W2777861689 date "2018-01-01" @default.
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- W2777861689 title "Electronic Structure and Visible-Light Absorption of Transition Metals (TM=Cr, Mn, Fe, Co) and Zn-Codoped SrTiO <sub>3</sub> : a First-Principles Study" @default.
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- W2777861689 doi "https://doi.org/10.1088/0256-307x/35/1/017101" @default.
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